N-Acetylneuraminic acid(131-48-6) IR1

Molecular FormulaC11H19NO9

Molecular Weight309.27

InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1

InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-N

SmilesC(O)(=O)[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H]([C@@H](CO)O)O)O1)O

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¹HNMR

¹³CNMR

IR1

    Assign.     Shift(ppm)

      A             8.08
      B             3.835
      C             3.744
      D     *1      3.608
      E             3.51
      F             3.49
      G     *1      3.294
      J             3.180
      K             1.989
      L             1.892
      M             1.706
     
     ASSIGNED BY C-H AND H-H COSY.
     J(A,E)=8.4HZ
     J(B,K)=4.9HZ
     J(B,M)=11.8HZ
     J(C,E)=10.6HZ
     J(C,J)=1.0HZ
     J(D,G)=-10.9HZ
     J(D,F)=2.2HZ
     J(G,F)=6.8HZ
     J(J,F)=9.0HZ

Spectral Code: 1H NMR : 400 MHz in DMSO-d6

       ppm   Int.  Assign.

      176.01   597      1
      174.33   732      2
       96.46   833      3
       71.62   755      4
       71.40   898      5
       69.45   862      6
       67.83   990      7
       64.33   907      8
       53.28   853      9
       40.01   833     10
       23.24  1000     11

Spectral Code: 13C NMR : in D2O